Search drug for anti-COVID19 based on in silico docking study

These results are based on the in silico docking study against different COVID-19 Proteins. The lowest Dock Score represents better binding to the specific receptor(protein) molecule.

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Sr No Ligand Target Binding Energy Docking Ranksort descending Generic Name Type Name of Target Name of Plant Edit Docking Score (General)
91 DB00483 6nur -1.10 Gallamine triethiodide Ligand SARS-Coronavirus NSP12 bound to NSP7 and NSP8 co-factors 91
92 DB00362 qhd43415_1 -6.30 Anidulafungin Ligand Host translation inhibitor nsp1 92
93 DB00007 6lu7 -8.20 Leuprolide Ligand The crystal structure of COVID-19 main protease in complex with an inhibitor N3 93
94 DB00520 qhd43415_1 -5.90 Caspofungin Ligand Host translation inhibitor nsp1 94
95 DB00314 6nur -8.40 Capreomycin Ligand SARS-Coronavirus NSP12 bound to NSP7 and NSP8 co-factors 95
96 DB00200 qhd43415_1 -6.40 Hydroxocobalamin Ligand Host translation inhibitor nsp1 96
97 DB00512 6nur -9.60 Vancomycin Ligand SARS-Coronavirus NSP12 bound to NSP7 and NSP8 co-factors 97
98 DB00337 qhd43415_1 -5.80 Pimecrolimus Ligand Host translation inhibitor nsp1 98
99 DB00200 6nur -8.80 Hydroxocobalamin Ligand SARS-Coronavirus NSP12 bound to NSP7 and NSP8 co-factors 99
100 DB00007 qhd43415_10 -7.60 Leuprolide Ligand Non-structural protein 10 (nsp10) 100
101 DB00541 qhd43415_1 -5.80 Vincristine Ligand Host translation inhibitor nsp1 101
102 DB00091 6lu7 -5.60 Cyclosporine Ligand The crystal structure of COVID-19 main protease in complex with an inhibitor N3 102
103 DB00104 qhd43415_1 -5.40 Octreotide Ligand Host translation inhibitor nsp1 103
104 DB00541 qhd43415_10 -7.40 Vincristine Ligand Non-structural protein 10 (nsp10) 104
105 DB00106 6lu7 -6.70 Abarelix Ligand The crystal structure of COVID-19 main protease in complex with an inhibitor N3 105
106 DB00035 6nur -9.10 Desmopressin Ligand SARS-Coronavirus NSP12 bound to NSP7 and NSP8 co-factors 106
107 DB00416 6lu7 -0.90 Metocurine iodide Ligand The crystal structure of COVID-19 main protease in complex with an inhibitor N3 107
108 DB00403 6vsb -6.90 Ceruletide Ligand Prefusion 2019-nCoV spike glycoprotein with a single receptor-binding domain up 108
109 DB00337 qhd43415_10 -7.90 Pimecrolimus Ligand Non-structural protein 10 (nsp10) 109
110 DB00027 qhd43415_1 -5.90 Gramicidin D Ligand Host translation inhibitor nsp1 110
111 DB00014 6nur -9.30 Goserelin Ligand SARS-Coronavirus NSP12 bound to NSP7 and NSP8 co-factors 111
112 DB00364 6lu7 -1.80 Sucralfate Ligand The crystal structure of COVID-19 main protease in complex with an inhibitor N3 112
113 DB00007 6vsb -6.60 Leuprolide Ligand Prefusion 2019-nCoV spike glycoprotein with a single receptor-binding domain up 113
114 DB00014 qhd43415_10 -7.10 Goserelin Ligand Non-structural protein 10 (nsp10) 114
115 DB00050 6nur -8.40 Cetrorelix Ligand SARS-Coronavirus NSP12 bound to NSP7 and NSP8 co-factors 115
116 DB00104 6nur -8.80 Octreotide Ligand SARS-Coronavirus NSP12 bound to NSP7 and NSP8 co-factors 116
117 DB00290 qhd43415_1 -6.50 Bleomycin Ligand Host translation inhibitor nsp1 117
118 DB00337 6lu7 -6.80 Pimecrolimus Ligand The crystal structure of COVID-19 main protease in complex with an inhibitor N3 118
119 DB00403 6nur -8.10 Ceruletide Ligand SARS-Coronavirus NSP12 bound to NSP7 and NSP8 co-factors 119
120 DB00511 6nur -9.40 Acetyldigitoxin Ligand SARS-Coronavirus NSP12 bound to NSP7 and NSP8 co-factors 120

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